1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine

C9H14F3NO — CID 103148080

IUPAC1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine
SMILESC#CCCC(N)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-2-3-4-8(13)5-6-14-7-9(10,11)12/h1,8H,3-7,13H2
InChIKeyBXXVDUYCSIGKQR-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.70
Rot. Bonds6

About 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine

1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine (PubChem CID 103148080) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine
PubChem CID103148080
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine
SMILESC#CCCC(N)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-2-3-4-8(13)5-6-14-7-9(10,11)12/h1,8H,3-7,13H2
InChIKeyBXXVDUYCSIGKQR-UHFFFAOYSA-N
XLogP1.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine (CID 103148080) is 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine is C#CCCC(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine?
The InChIKey is BXXVDUYCSIGKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-2-3-4-8(13)5-6-14-7-9(10,11)12/h1,8H,3-7,13H2.
What are the key properties of 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine?
1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine has a molecular weight of 209.21 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)hept-6-yn-3-amine is sourced from PubChem (CID 103148080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).